Computational studies of the interactions between emeraldine and palladium atom |
| |
| Authors: | Beata Bia?ek |
| |
| Institution: | Institute of Physics, Jan Dlugosz University, Al. Armii Krajowej 13/15, 42-200 Cze¸stochowa, Poland |
| |
| Abstract: | The structural end electronic properties of emeraldine base (EB) dimers interacting with a single Pd atom is investigated within Hartree-Fock with 6-31g(d, p) basis set for non-metal atoms, and 3-21g for Pd. It was found that Pd0 might create a stable complex with EB fragments. The influence of the Pd presence on the electronic structure of EB dimers is examined through an analysis of the total density of states and the crystal orbital overlap population (COOP). |
| |
| Keywords: | Polyaniline Palladium Ab initio quantum chemical methods and calculations Hartree-Fock (HF) calculations |
| 本文献已被 ScienceDirect 等数据库收录！ |
